MMsINC Database Search


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MMsINC code: MMs00366175

Type: Neutral
Formula: C₁₅H₁₁N₅O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H11N5O/c21-14-13(9-5-1-2-6-10(9)16-14)19-20-15-17-11-7-3-4-8-12(11)18-15/h1-8H,(H,16,19,21)(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6783 kcal/mol

Physical Properties
Molecular Weight: 277.287 g/mol	logS: -4.67808	SlogP: 2.3312	Reactive groups: 0

Topological Properties
Globularity: 6.8319e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09987	Sterimol/B3: 2.55136
Sterimol/B4: 6.84519	Sterimol/L: 16.8272

Surface and Volume Properties
Accessible surface: 512.274	Positive charged surface: 294.171	Negative charged surface: 218.103	Volume: 251
Hydrophobic surface: 348.34	Hydrophilic surface: 163.934

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.